@MOLECULE ursodeoxycholic acid 68 71 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4406 3.2639 -0.1851 O.3 1 UNL1111111111 -0.5628 2 O 6.0323 -1.0981 -2.0955 O.3 1 UNL1111111111 -0.5672 3 O -7.3909 -0.3513 0.9940 O.3 1 UNL1111111111 -0.5791 4 O -5.9561 1.2549 0.4369 O.2 1 UNL1111111111 -0.5081 5 C -0.0447 0.7187 -0.5348 C.3 1 UNL1111111111 -0.1308 6 C -0.9948 -0.3631 0.0672 C.3 1 UNL1111111111 0.0734 7 C 1.2093 0.8964 0.3200 C.3 1 UNL1111111111 -0.1922 8 C 1.9831 -0.4473 0.3024 C.3 1 UNL1111111111 -0.1243 9 C 3.2915 -0.3500 1.1292 C.3 1 UNL1111111111 0.0629 10 C -2.2181 -0.2257 -0.8927 C.3 1 UNL1111111111 -0.1433 11 C 4.1797 0.8020 0.5758 C.3 1 UNL1111111111 -0.1076 12 C -0.2380 -1.6963 -0.0087 C.3 1 UNL1111111111 -0.3001 13 C 1.0827 -1.6055 0.7761 C.3 1 UNL1111111111 -0.2777 14 C 2.1027 2.0167 -0.2392 C.3 1 UNL1111111111 0.1558 15 C -0.9612 1.9313 -0.7333 C.3 1 UNL1111111111 -0.2687 16 C -2.3181 1.3113 -1.1323 C.3 1 UNL1111111111 -0.2871 17 C 3.4155 2.1311 0.5483 C.3 1 UNL1111111111 -0.3479 18 C 4.1034 -1.6687 1.0640 C.3 1 UNL1111111111 -0.2897 19 C -1.4092 -0.0637 1.5130 C.3 1 UNL1111111111 -0.4576 20 C -3.5504 -0.8083 -0.3850 C.3 1 UNL1111111111 -0.0932 21 C 4.7324 0.4910 -0.8250 C.3 1 UNL1111111111 -0.3478 22 C 2.9984 -0.0843 2.6179 C.3 1 UNL1111111111 -0.4667 23 C 4.6284 -1.9813 -0.3369 C.3 1 UNL1111111111 -0.3338 24 C 5.5179 -0.8251 -0.8094 C.3 1 UNL1111111111 0.1709 25 C -4.6595 -0.5417 -1.4269 C.3 1 UNL1111111111 -0.2714 26 C -3.4374 -2.3155 -0.1307 C.3 1 UNL1111111111 -0.4567 27 C -6.0617 -0.8100 -0.8730 C.3 1 UNL1111111111 -0.3459 28 C -6.4029 0.1632 0.2081 C.2 1 UNL1111111111 0.6528 29 H 0.2798 0.3719 -1.5488 H 1 UNL1111111111 0.1341 30 H 0.9202 1.1534 1.3636 H 1 UNL1111111111 0.1460 31 H 2.2679 -0.6588 -0.7589 H 1 UNL1111111111 0.1383 32 H -1.9627 -0.7257 -1.8535 H 1 UNL1111111111 0.1299 33 H 5.0514 0.9171 1.2680 H 1 UNL1111111111 0.1362 34 H -0.0360 -1.9617 -1.0619 H 1 UNL1111111111 0.1354 35 H -0.8484 -2.5220 0.3973 H 1 UNL1111111111 0.1376 36 H 0.8624 -1.4980 1.8540 H 1 UNL1111111111 0.1411 37 H 1.6261 -2.5635 0.6708 H 1 UNL1111111111 0.1340 38 H 2.2799 1.9019 -1.3315 H 1 UNL1111111111 0.1402 39 H -0.5716 2.6185 -1.5011 H 1 UNL1111111111 0.1500 40 H -1.0500 2.5285 0.1872 H 1 UNL1111111111 0.1362 41 H -3.1322 1.7522 -0.5317 H 1 UNL1111111111 0.1502 42 H -2.5543 1.5249 -2.1847 H 1 UNL1111111111 0.1298 43 H 3.2071 2.4722 1.5789 H 1 UNL1111111111 0.1440 44 H 4.0407 2.9278 0.1004 H 1 UNL1111111111 0.1553 45 H 3.4879 -2.5098 1.4323 H 1 UNL1111111111 0.1403 46 H 4.9556 -1.6030 1.7691 H 1 UNL1111111111 0.1401 47 H -0.5439 0.0483 2.1740 H 1 UNL1111111111 0.1433 48 H -1.9888 0.8653 1.5749 H 1 UNL1111111111 0.1537 49 H -2.0272 -0.8679 1.9251 H 1 UNL1111111111 0.1422 50 H -3.8265 -0.2948 0.5684 H 1 UNL1111111111 0.1481 51 H 3.9172 0.4393 -1.5683 H 1 UNL1111111111 0.1462 52 H 5.3914 1.3122 -1.1660 H 1 UNL1111111111 0.1540 53 H 3.9208 0.0829 3.1840 H 1 UNL1111111111 0.1444 54 H 2.3657 0.7976 2.7583 H 1 UNL1111111111 0.1474 55 H 2.4810 -0.9311 3.0810 H 1 UNL1111111111 0.1457 56 H 5.2076 -2.9236 -0.3345 H 1 UNL1111111111 0.1482 57 H 3.7951 -2.1471 -1.0426 H 1 UNL1111111111 0.1444 58 H 6.4488 -0.7462 -0.2038 H 1 UNL1111111111 0.1381 59 H -4.6060 0.5101 -1.7752 H 1 UNL1111111111 0.1588 60 H -4.4853 -1.1666 -2.3223 H 1 UNL1111111111 0.1434 61 H 1.1053 3.4515 0.7112 H 1 UNL1111111111 0.3111 62 H -3.0473 -2.8422 -1.0076 H 1 UNL1111111111 0.1432 63 H -2.7688 -2.5292 0.7115 H 1 UNL1111111111 0.1471 64 H -4.4076 -2.7577 0.1184 H 1 UNL1111111111 0.1408 65 H 5.3213 -1.1899 -2.7546 H 1 UNL1111111111 0.3120 66 H -6.8201 -0.7320 -1.6834 H 1 UNL1111111111 0.1757 67 H -6.1508 -1.8535 -0.4976 H 1 UNL1111111111 0.1826 68 H -7.6727 0.2485 1.7247 H 1 UNL1111111111 0.3546 @BOND 1 1 14 1 2 1 61 1 3 2 24 1 4 2 65 1 5 3 28 1 6 3 68 1 7 4 28 2 8 5 6 1 9 5 7 1 10 5 15 1 11 5 29 1 12 6 10 1 13 6 12 1 14 6 19 1 15 7 8 1 16 7 14 1 17 7 30 1 18 8 9 1 19 8 13 1 20 8 31 1 21 9 11 1 22 9 18 1 23 9 22 1 24 10 16 1 25 10 20 1 26 10 32 1 27 11 17 1 28 11 21 1 29 11 33 1 30 12 13 1 31 12 34 1 32 12 35 1 33 13 36 1 34 13 37 1 35 14 17 1 36 14 38 1 37 15 16 1 38 15 39 1 39 15 40 1 40 16 41 1 41 16 42 1 42 17 43 1 43 17 44 1 44 18 23 1 45 18 45 1 46 18 46 1 47 19 47 1 48 19 48 1 49 19 49 1 50 20 25 1 51 20 26 1 52 20 50 1 53 21 24 1 54 21 51 1 55 21 52 1 56 22 53 1 57 22 54 1 58 22 55 1 59 23 24 1 60 23 56 1 61 23 57 1 62 24 58 1 63 25 27 1 64 25 59 1 65 25 60 1 66 26 62 1 67 26 63 1 68 26 64 1 69 27 28 1 70 27 66 1 71 27 67 1